Ulocladol

Details

• Internal ID: 8975cf83-b64f-4a37-b6b3-2eae5b8b92ee
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 1,2,8-trihydroxy-3,10-dimethoxy-5H-benzo[d][2]benzoxepin-7-one
• InChI: InChI=1S/C16H14O7/c1-21-8-4-9-12-7(3-11(22-2)14(18)15(12)19)6-23-16(20)13(9)10(17)5-8/h3-5,17-19H,6H2,1-2H3
• InChI Key: GKWRUJYKMWQUML-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₇
• Molecular Weight: 318.28 g/mol
• Exact Mass: 318.07395278 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8818	88.18%
Caco-2	+	0.7398	73.98%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6863	68.63%
OATP2B1 inhibitior	-	0.7089	70.89%
OATP1B1 inhibitior	+	0.9171	91.71%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7654	76.54%
P-glycoprotein inhibitior	-	0.8210	82.10%
P-glycoprotein substrate	-	0.8522	85.22%
CYP3A4 substrate	+	0.5547	55.47%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	-	0.8401	84.01%
CYP3A4 inhibition	-	0.7407	74.07%
CYP2C9 inhibition	-	0.7125	71.25%
CYP2C19 inhibition	-	0.6448	64.48%
CYP2D6 inhibition	-	0.8102	81.02%
CYP1A2 inhibition	+	0.5883	58.83%
CYP2C8 inhibition	-	0.6537	65.37%
CYP inhibitory promiscuity	-	0.6891	68.91%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6379	63.79%
Eye corrosion	-	0.9830	98.30%
Eye irritation	+	0.7928	79.28%
Skin irritation	-	0.7291	72.91%
Skin corrosion	-	0.9570	95.70%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7044	70.44%
Micronuclear	+	0.7874	78.74%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5290	52.90%
Acute Oral Toxicity (c)	III	0.3996	39.96%
Estrogen receptor binding	+	0.8838	88.38%
Androgen receptor binding	+	0.6351	63.51%
Thyroid receptor binding	+	0.5445	54.45%
Glucocorticoid receptor binding	+	0.8779	87.79%
Aromatase binding	+	0.7226	72.26%
PPAR gamma	+	0.6193	61.93%
Honey bee toxicity	-	0.8869	88.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	+	0.9648	96.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.02%	95.56%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	95.57%	98.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.44%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.45%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.34%	86.33%
CHEMBL4208	P20618	Proteasome component C5	91.97%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.81%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.72%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.25%	99.17%
CHEMBL2535	P11166	Glucose transporter	87.31%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.07%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.54%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.16%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.56%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.38%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.16%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11723381
• LOTUS: LTS0201787
• wikiData: Q77514700